USER MOD reduce.3.24.130724 H: found=0, std=0, add=75, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 76 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 743 GLN : amide:sc= 0 X(o=0,f=-0.17) USER MOD Single : A 746 MET CE :methyl -154:sc= -0.161 (180deg=-0.886) USER MOD ----------------------------------------------------------------- ATOM 456 N ASP A 739 -2.466 0.885 -11.612 1.00 0.00 N ATOM 457 CA ASP A 739 -3.130 0.002 -10.658 1.00 0.00 C ATOM 458 C ASP A 739 -3.981 0.803 -9.678 1.00 0.00 C ATOM 459 O ASP A 739 -5.094 0.403 -9.336 1.00 0.00 O ATOM 460 CB ASP A 739 -2.095 -0.825 -9.893 1.00 0.00 C ATOM 461 CG ASP A 739 -1.582 -2.000 -10.704 1.00 0.00 C ATOM 462 OD1 ASP A 739 -2.217 -3.074 -10.660 1.00 0.00 O ATOM 463 OD2 ASP A 739 -0.546 -1.844 -11.384 1.00 0.00 O ATOM 0 HA ASP A 739 -3.783 -0.670 -11.215 1.00 0.00 H new ATOM 0 HB2 ASP A 739 -1.257 -0.186 -9.614 1.00 0.00 H new ATOM 0 HB3 ASP A 739 -2.539 -1.192 -8.967 1.00 0.00 H new ATOM 468 N ARG A 740 -3.452 1.937 -9.230 1.00 0.00 N ATOM 469 CA ARG A 740 -4.165 2.793 -8.289 1.00 0.00 C ATOM 470 C ARG A 740 -5.468 3.300 -8.898 1.00 0.00 C ATOM 471 O ARG A 740 -6.465 3.473 -8.198 1.00 0.00 O ATOM 472 CB ARG A 740 -3.286 3.976 -7.876 1.00 0.00 C ATOM 473 CG ARG A 740 -2.383 3.678 -6.690 1.00 0.00 C ATOM 474 CD ARG A 740 -3.133 3.805 -5.374 1.00 0.00 C ATOM 475 NE ARG A 740 -2.707 2.801 -4.402 1.00 0.00 N ATOM 476 CZ ARG A 740 -3.052 2.819 -3.118 1.00 0.00 C ATOM 477 NH1 ARG A 740 -3.826 3.788 -2.645 1.00 0.00 N ATOM 478 NH2 ARG A 740 -2.622 1.867 -2.300 1.00 0.00 N ATOM 0 H ARG A 740 -2.533 2.284 -9.503 1.00 0.00 H new ATOM 0 HA ARG A 740 -4.403 2.202 -7.405 1.00 0.00 H new ATOM 0 HB2 ARG A 740 -2.671 4.274 -8.725 1.00 0.00 H new ATOM 0 HB3 ARG A 740 -3.925 4.825 -7.631 1.00 0.00 H new ATOM 0 HG2 ARG A 740 -1.978 2.670 -6.784 1.00 0.00 H new ATOM 0 HG3 ARG A 740 -1.536 4.364 -6.695 1.00 0.00 H new ATOM 0 HD2 ARG A 740 -2.973 4.801 -4.960 1.00 0.00 H new ATOM 0 HD3 ARG A 740 -4.203 3.703 -5.555 1.00 0.00 H new ATOM 0 HE ARG A 740 -2.109 2.041 -4.728 1.00 0.00 H new ATOM 0 HH11 ARG A 740 -4.159 4.524 -3.267 1.00 0.00 H new ATOM 0 HH12 ARG A 740 -4.087 3.797 -1.659 1.00 0.00 H new ATOM 0 HH21 ARG A 740 -2.026 1.120 -2.656 1.00 0.00 H new ATOM 0 HH22 ARG A 740 -2.888 1.882 -1.315 1.00 0.00 H new ATOM 492 N LEU A 741 -5.453 3.532 -10.206 1.00 0.00 N ATOM 493 CA LEU A 741 -6.636 4.016 -10.906 1.00 0.00 C ATOM 494 C LEU A 741 -7.780 3.013 -10.788 1.00 0.00 C ATOM 495 O LEU A 741 -8.936 3.392 -10.610 1.00 0.00 O ATOM 496 CB LEU A 741 -6.316 4.273 -12.380 1.00 0.00 C ATOM 497 CG LEU A 741 -5.341 5.423 -12.638 1.00 0.00 C ATOM 498 CD1 LEU A 741 -5.142 5.628 -14.132 1.00 0.00 C ATOM 499 CD2 LEU A 741 -5.840 6.702 -11.984 1.00 0.00 C ATOM 0 H LEU A 741 -4.637 3.393 -10.801 1.00 0.00 H new ATOM 0 HA LEU A 741 -6.945 4.953 -10.443 1.00 0.00 H new ATOM 0 HB2 LEU A 741 -5.902 3.361 -12.811 1.00 0.00 H new ATOM 0 HB3 LEU A 741 -7.247 4.480 -12.908 1.00 0.00 H new ATOM 0 HG LEU A 741 -4.379 5.165 -12.196 1.00 0.00 H new ATOM 0 HD11 LEU A 741 -4.445 6.450 -14.297 1.00 0.00 H new ATOM 0 HD12 LEU A 741 -4.739 4.717 -14.574 1.00 0.00 H new ATOM 0 HD13 LEU A 741 -6.099 5.864 -14.597 1.00 0.00 H new ATOM 0 HD21 LEU A 741 -5.134 7.509 -12.178 1.00 0.00 H new ATOM 0 HD22 LEU A 741 -6.814 6.965 -12.396 1.00 0.00 H new ATOM 0 HD23 LEU A 741 -5.930 6.549 -10.908 1.00 0.00 H new ATOM 511 N LEU A 742 -7.444 1.730 -10.882 1.00 0.00 N ATOM 512 CA LEU A 742 -8.442 0.671 -10.780 1.00 0.00 C ATOM 513 C LEU A 742 -9.176 0.752 -9.447 1.00 0.00 C ATOM 514 O LEU A 742 -10.377 0.493 -9.372 1.00 0.00 O ATOM 515 CB LEU A 742 -7.780 -0.700 -10.930 1.00 0.00 C ATOM 516 CG LEU A 742 -7.621 -1.189 -12.371 1.00 0.00 C ATOM 517 CD1 LEU A 742 -8.979 -1.495 -12.983 1.00 0.00 C ATOM 518 CD2 LEU A 742 -6.879 -0.155 -13.204 1.00 0.00 C ATOM 0 H LEU A 742 -6.490 1.399 -11.028 1.00 0.00 H new ATOM 0 HA LEU A 742 -9.165 0.804 -11.585 1.00 0.00 H new ATOM 0 HB2 LEU A 742 -6.795 -0.664 -10.464 1.00 0.00 H new ATOM 0 HB3 LEU A 742 -8.368 -1.433 -10.377 1.00 0.00 H new ATOM 0 HG LEU A 742 -7.035 -2.108 -12.361 1.00 0.00 H new ATOM 0 HD11 LEU A 742 -8.846 -1.841 -14.008 1.00 0.00 H new ATOM 0 HD12 LEU A 742 -9.475 -2.270 -12.399 1.00 0.00 H new ATOM 0 HD13 LEU A 742 -9.591 -0.593 -12.981 1.00 0.00 H new ATOM 0 HD21 LEU A 742 -6.774 -0.518 -14.226 1.00 0.00 H new ATOM 0 HD22 LEU A 742 -7.439 0.780 -13.207 1.00 0.00 H new ATOM 0 HD23 LEU A 742 -5.891 0.015 -12.777 1.00 0.00 H new ATOM 530 N GLN A 743 -8.448 1.121 -8.398 1.00 0.00 N ATOM 531 CA GLN A 743 -9.033 1.242 -7.070 1.00 0.00 C ATOM 532 C GLN A 743 -10.130 2.300 -7.059 1.00 0.00 C ATOM 533 O GLN A 743 -11.220 2.074 -6.534 1.00 0.00 O ATOM 534 CB GLN A 743 -7.955 1.594 -6.043 1.00 0.00 C ATOM 535 CG GLN A 743 -7.324 0.381 -5.380 1.00 0.00 C ATOM 536 CD GLN A 743 -6.285 -0.288 -6.259 1.00 0.00 C ATOM 537 OE1 GLN A 743 -5.097 0.027 -6.185 1.00 0.00 O ATOM 538 NE2 GLN A 743 -6.728 -1.217 -7.097 1.00 0.00 N ATOM 0 H GLN A 743 -7.453 1.341 -8.443 1.00 0.00 H new ATOM 0 HA GLN A 743 -9.474 0.282 -6.803 1.00 0.00 H new ATOM 0 HB2 GLN A 743 -7.175 2.176 -6.533 1.00 0.00 H new ATOM 0 HB3 GLN A 743 -8.392 2.231 -5.274 1.00 0.00 H new ATOM 0 HG2 GLN A 743 -6.860 0.685 -4.442 1.00 0.00 H new ATOM 0 HG3 GLN A 743 -8.103 -0.340 -5.132 1.00 0.00 H new ATOM 0 HE21 GLN A 743 -7.721 -1.447 -7.125 1.00 0.00 H new ATOM 0 HE22 GLN A 743 -6.075 -1.701 -7.713 1.00 0.00 H new ATOM 547 N ALA A 744 -9.836 3.457 -7.647 1.00 0.00 N ATOM 548 CA ALA A 744 -10.797 4.548 -7.705 1.00 0.00 C ATOM 549 C ALA A 744 -11.943 4.219 -8.656 1.00 0.00 C ATOM 550 O ALA A 744 -13.114 4.384 -8.312 1.00 0.00 O ATOM 551 CB ALA A 744 -10.109 5.837 -8.130 1.00 0.00 C ATOM 0 H ALA A 744 -8.940 3.660 -8.089 1.00 0.00 H new ATOM 0 HA ALA A 744 -11.214 4.685 -6.707 1.00 0.00 H new ATOM 0 HB1 ALA A 744 -10.841 6.644 -8.169 1.00 0.00 H new ATOM 0 HB2 ALA A 744 -9.330 6.088 -7.410 1.00 0.00 H new ATOM 0 HB3 ALA A 744 -9.663 5.704 -9.116 1.00 0.00 H new ATOM 557 N LEU A 745 -11.599 3.749 -9.850 1.00 0.00 N ATOM 558 CA LEU A 745 -12.603 3.393 -10.846 1.00 0.00 C ATOM 559 C LEU A 745 -13.498 2.275 -10.326 1.00 0.00 C ATOM 560 O LEU A 745 -14.720 2.325 -10.472 1.00 0.00 O ATOM 561 CB LEU A 745 -11.930 2.958 -12.151 1.00 0.00 C ATOM 562 CG LEU A 745 -10.872 3.924 -12.692 1.00 0.00 C ATOM 563 CD1 LEU A 745 -9.757 3.161 -13.395 1.00 0.00 C ATOM 564 CD2 LEU A 745 -11.508 4.932 -13.636 1.00 0.00 C ATOM 0 H LEU A 745 -10.635 3.606 -10.151 1.00 0.00 H new ATOM 0 HA LEU A 745 -13.217 4.272 -11.042 1.00 0.00 H new ATOM 0 HB2 LEU A 745 -11.464 1.985 -11.994 1.00 0.00 H new ATOM 0 HB3 LEU A 745 -12.700 2.824 -12.911 1.00 0.00 H new ATOM 0 HG LEU A 745 -10.437 4.465 -11.851 1.00 0.00 H new ATOM 0 HD11 LEU A 745 -9.016 3.866 -13.772 1.00 0.00 H new ATOM 0 HD12 LEU A 745 -9.283 2.478 -12.690 1.00 0.00 H new ATOM 0 HD13 LEU A 745 -10.173 2.593 -14.227 1.00 0.00 H new ATOM 0 HD21 LEU A 745 -10.743 5.611 -14.012 1.00 0.00 H new ATOM 0 HD22 LEU A 745 -11.969 4.407 -14.472 1.00 0.00 H new ATOM 0 HD23 LEU A 745 -12.268 5.502 -13.102 1.00 0.00 H new ATOM 576 N MET A 746 -12.884 1.268 -9.713 1.00 0.00 N ATOM 577 CA MET A 746 -13.626 0.140 -9.166 1.00 0.00 C ATOM 578 C MET A 746 -14.474 0.574 -7.974 1.00 0.00 C ATOM 579 O MET A 746 -15.509 -0.028 -7.686 1.00 0.00 O ATOM 580 CB MET A 746 -12.666 -0.975 -8.745 1.00 0.00 C ATOM 581 CG MET A 746 -11.982 -1.663 -9.916 1.00 0.00 C ATOM 582 SD MET A 746 -12.965 -3.012 -10.597 1.00 0.00 S ATOM 583 CE MET A 746 -12.941 -4.172 -9.233 1.00 0.00 C ATOM 0 H MET A 746 -11.874 1.211 -9.583 1.00 0.00 H new ATOM 0 HA MET A 746 -14.290 -0.237 -9.944 1.00 0.00 H new ATOM 0 HB2 MET A 746 -11.906 -0.558 -8.085 1.00 0.00 H new ATOM 0 HB3 MET A 746 -13.216 -1.719 -8.168 1.00 0.00 H new ATOM 0 HG2 MET A 746 -11.785 -0.930 -10.699 1.00 0.00 H new ATOM 0 HG3 MET A 746 -11.016 -2.050 -9.592 1.00 0.00 H new ATOM 0 HE1 MET A 746 -13.078 -5.184 -9.614 1.00 0.00 H new ATOM 0 HE2 MET A 746 -11.984 -4.105 -8.715 1.00 0.00 H new ATOM 0 HE3 MET A 746 -13.747 -3.934 -8.539 1.00 0.00 H new ATOM 593 N ASP A 747 -14.030 1.619 -7.282 1.00 0.00 N ATOM 594 CA ASP A 747 -14.750 2.131 -6.122 1.00 0.00 C ATOM 595 C ASP A 747 -16.168 2.546 -6.500 1.00 0.00 C ATOM 596 O ASP A 747 -17.099 2.403 -5.708 1.00 0.00 O ATOM 597 CB ASP A 747 -14.003 3.321 -5.516 1.00 0.00 C ATOM 598 CG ASP A 747 -14.072 3.335 -4.001 1.00 0.00 C ATOM 599 OD1 ASP A 747 -15.197 3.339 -3.458 1.00 0.00 O ATOM 600 OD2 ASP A 747 -13.002 3.342 -3.358 1.00 0.00 O ATOM 0 H ASP A 747 -13.174 2.128 -7.505 1.00 0.00 H new ATOM 0 HA ASP A 747 -14.810 1.333 -5.382 1.00 0.00 H new ATOM 0 HB2 ASP A 747 -12.959 3.289 -5.829 1.00 0.00 H new ATOM 0 HB3 ASP A 747 -14.425 4.248 -5.905 1.00 0.00 H new